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概要配置情報関連するPDBエントリー

G7V

概要
表記:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
組成式:C22 H21 N5 O
電荷:0
化学式量:371.435 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
OpenEye OEToolkits2.0.64-[[(2~{S},4~{R})-1-ethanoyl-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
InChIInChI1.03InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
InChIKeyInChI1.03DFHREBKXJWXHKG-LHSJRXKWSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILESCACTVS3.385C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N
SMILESOpenEye OEToolkits2.0.6CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N

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件を2024-07-17に公開中

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